RDKit utilities for molecule construction from SMILES with placeholder substitution
Project description
rdkit_buildutils
This package provides basic utilities for building molecules from SMILES strings using RDKit, with placeholder substitution support.
This package was developed in a personal context for general scientific support purposes. It is not associated with any specific organization.
Features
convert_r_to_atom_map(smiles_r): Converts [R1], [R2], ... placeholders to RDKit-compatible [:1], [:2] notation.build_molecule_final(base_smiles, **substituents): Replaces mapped atoms in SMILES with substituents and returns the resulting RDKit molecule.
Installation
pip install rdkit_buildutils
License
MIT © 2025 Fabio Nelli
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